ethane;6-(hydroxymethyl)-3-methoxy-2-methyloxan-4-ol;methanethioic S-acid

C11H24O5S — CID 144720636

IUPACethane;6-(hydroxymethyl)-3-methoxy-2-methyloxan-4-ol;methanethioic S-acid
SMILESCC.COC1C(O)CC(CO)OC1C.O=CS
InChIInChI=1S/C8H16O4.C2H6.CH2OS/c1-5-8(11-2)7(10)3-6(4-9)12-5;1-2;2-1-3/h5-10H,3-4H2,1-2H3;1-2H3;1H,(H,2,3)
InChIKeyOLTWCUPGPJQAGL-UHFFFAOYSA-N
MW268.37 g/mol
LogP0.66
Rot. Bonds2

About ethane;6-(hydroxymethyl)-3-methoxy-2-methyloxan-4-ol;methanethioic S-acid

ethane;6-(hydroxymethyl)-3-methoxy-2-methyloxan-4-ol;methanethioic S-acid (PubChem CID 144720636) has the molecular formula C11H24O5S and a molecular weight of 268.37 g/mol. Its IUPAC name is ethane;6-(hydroxymethyl)-3-methoxy-2-methyloxan-4-ol;methanethioic S-acid.

Molecular Properties

Compound Nameethane;6-(hydroxymethyl)-3-methoxy-2-methyloxan-4-ol;methanethioic S-acid
PubChem CID144720636
Molecular FormulaC11H24O5S
Molecular Weight268.37 g/mol
Exact Mass268.13
IUPAC Nameethane;6-(hydroxymethyl)-3-methoxy-2-methyloxan-4-ol;methanethioic S-acid
SMILESCC.COC1C(O)CC(CO)OC1C.O=CS
InChIInChI=1S/C8H16O4.C2H6.CH2OS/c1-5-8(11-2)7(10)3-6(4-9)12-5;1-2;2-1-3/h5-10H,3-4H2,1-2H3;1-2H3;1H,(H,2,3)
InChIKeyOLTWCUPGPJQAGL-UHFFFAOYSA-N
XLogP0.66
TPSA75.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.37
LogP ≤ 50.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethane;6-(hydroxymethyl)-2-methyloxane-3,4-diol
CID 143276488
(2S,3S,4S,6R)-6-(hydroxymethyl)-2-methoxyoxane-3,4-diol
CID 93090180
(3S,6S)-3,6-bis(hydroxymethyl)-2-methoxyoxan-4-ol
CID 143771593
(2R)-6-(hydroxymethyl)-4-methoxy-2-methyloxan-3-ol
CID 129171598
(2S,4S,5R,6S)-5-methoxy-6-methyloxane-2,4-diol
CID 21158721
methyl 2-[(2R,4S,5R)-4-hydroxy-5-methyloxolan-2-yl]acetate
CID 11105849
methyl 2-[(2R,4R,5R)-4-hydroxy-5-methyloxolan-2-yl]acetate
CID 10931919
2-(hydroxymethyl)-6-methoxyoxan-4-ol
CID 14831299
3-hydroxy-5-(hydroxymethyl)oxolane-2-carboxylic acid
CID 14331766
2-[(5R)-4,5-dihydroxy-6-methyloxan-2-yl]acetaldehyde
CID 142172480
actinium;(2S)-2-[(3S)-4,5-dimethoxy-2-methyloxan-3-yl]oxy-6-(hydroxymethyl)-3-methyloxan-4-ol
CID 59932094
N-[4-hydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]acetamide
CID 118494513

Frequently Asked Questions

What is the IUPAC name of ethane;6-(hydroxymethyl)-3-methoxy-2-methyloxan-4-ol;methanethioic S-acid?
The IUPAC name of ethane;6-(hydroxymethyl)-3-methoxy-2-methyloxan-4-ol;methanethioic S-acid (CID 144720636) is ethane;6-(hydroxymethyl)-3-methoxy-2-methyloxan-4-ol;methanethioic S-acid.
What is the SMILES notation for ethane;6-(hydroxymethyl)-3-methoxy-2-methyloxan-4-ol;methanethioic S-acid?
The canonical SMILES for ethane;6-(hydroxymethyl)-3-methoxy-2-methyloxan-4-ol;methanethioic S-acid is CC.COC1C(O)CC(CO)OC1C.O=CS.
What is the InChIKey of ethane;6-(hydroxymethyl)-3-methoxy-2-methyloxan-4-ol;methanethioic S-acid?
The InChIKey is OLTWCUPGPJQAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4.C2H6.CH2OS/c1-5-8(11-2)7(10)3-6(4-9)12-5;1-2;2-1-3/h5-10H,3-4H2,1-2H3;1-2H3;1H,(H,2,3).
What are the key properties of ethane;6-(hydroxymethyl)-3-methoxy-2-methyloxan-4-ol;methanethioic S-acid?
ethane;6-(hydroxymethyl)-3-methoxy-2-methyloxan-4-ol;methanethioic S-acid has a molecular weight of 268.37 g/mol, XLogP of 0.66, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-(hydroxymethyl)-3-methoxy-2-methyloxan-4-ol;methanethioic S-acid is sourced from PubChem (CID 144720636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).